4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride

C28H25ClF3N7O2 — CID 67149168

IUPAC4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride
SMILESCc1cnc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)[nH]1.Cl.O
InChIInChI=1S/C28H22F3N7O.ClH.H2O/c1-16-5-6-18(12-24(16)38-27-33-9-7-23(37-27)19-4-3-8-32-15-19)26(39)36-22-11-20(25-34-14-17(2)35-25)10-21(13-22)28(29,30)31;;/h3-15H,1-2H3,(H,34,35)(H,36,39)(H,33,37,38);1H;1H2
InChIKeyCECVNDHDOPCZRP-UHFFFAOYSA-N
MW584.00 g/mol
LogP6.16
Rot. Bonds6

About 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride

4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride (PubChem CID 67149168) has the molecular formula C28H25ClF3N7O2 and a molecular weight of 584.00 g/mol. Its IUPAC name is 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride.

Molecular Properties

Compound Name4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride
PubChem CID67149168
Molecular FormulaC28H25ClF3N7O2
Molecular Weight584.00 g/mol
Exact Mass583.17
IUPAC Name4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride
SMILESCc1cnc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)[nH]1.Cl.O
InChIInChI=1S/C28H22F3N7O.ClH.H2O/c1-16-5-6-18(12-24(16)38-27-33-9-7-23(37-27)19-4-3-8-32-15-19)26(39)36-22-11-20(25-34-14-17(2)35-25)10-21(13-22)28(29,30)31;;/h3-15H,1-2H3,(H,34,35)(H,36,39)(H,33,37,38);1H;1H2
InChIKeyCECVNDHDOPCZRP-UHFFFAOYSA-N
XLogP6.16
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.00
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride?
The IUPAC name of 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride (CID 67149168) is 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride.
What is the SMILES notation for 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride?
The canonical SMILES for 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride is Cc1cnc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)[nH]1.Cl.O.
What is the InChIKey of 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride?
The InChIKey is CECVNDHDOPCZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O.ClH.H2O/c1-16-5-6-18(12-24(16)38-27-33-9-7-23(37-27)19-4-3-8-32-15-19)26(39)36-22-11-20(25-34-14-17(2)35-25)10-21(13-22)28(29,30)31;;/h3-15H,1-2H3,(H,34,35)(H,36,39)(H,33,37,38);1H;1H2.
What are the key properties of 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride?
4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride has a molecular weight of 584.00 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;hydrate;hydrochloride is sourced from PubChem (CID 67149168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).